7-hydroxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-2-one
Formula:C21H19N2O3F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
7-hydroxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-2-one is a drug-like molecule.
| MolName | 7-hydroxy-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]chromen-2-one |
| MolecularFormula | C21H19N2O3F3 |
| Smiles | Oc(cc1)cc(O2)c1C(CN(CC1)CCN1c1cccc(C(F)(F)F)c1)=CC2=O |
| InChI | InChI=1S/C21H19F3N2O3/c22-21(23,24)15-2-1-3-16(11-15)26-8-6-25(7-9-26)13-14-10-20(28)29-19-12-17(27)4-5-18(14)19/h1-5,10-12,27H,6-9,13H2 |
| InChIK | WADQIHHZASFRPU-UHFFFAOYSA-N |
| TotalMolweight | 404.387 |
| Molweight | 404.387 |
| MonoisotopicMass | 404.134777 |
| CLogP | 2.9453 |
| CLogS | -3.118 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 283.69 |
| Relative PSA | 0.15242 |
| PolarSurfaceArea | 53.01 |
| Druglikeness | -3.6377 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.55172 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amines | 2 |
| AlkylAmines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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